ChemSpider 2D Image | 3-Phenylphthalide | C14H10O2

3-Phenylphthalide

  • Molecular FormulaC14H10O2
  • Average mass210.228 Da
  • Monoisotopic mass210.068085 Da
  • ChemSpider ID86062

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1(3H)-Isobenzofuranone, 3-phenyl- [ACD/Index Name]
3-Phenyl-1(3H)-isobenzofuranone
3-phenyl-1,3-dihydro-2-benzofuran-1-one
3-phenyl-1,3-dihydroisobenzofuran-1-one
3-Phenyl-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3-Phenyl-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3-Phényl-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3-PHENYL-3H-ISOBENZOFURAN-1-ONE
3-Phenylphthalide
5398-11-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

08.11.5398 [DBID]
AE-641/02517056 [DBID]
AI3-18169 [DBID]
BRN 0159678 [DBID]
CBDivE_005981 [DBID]
ChemDiv1_028316 [DBID]
EU-0034332 [DBID]
MixCom6_000508 [DBID]
MLS000699532 [DBID]
NSC 4572 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 368.9±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 154.5±25.0 °C
Index of Refraction: 1.622
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.25
ACD/KOC (pH 5.5): 1060.06
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.25
ACD/KOC (pH 7.4): 1060.06
Polar Surface Area: 26 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 170.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.35
    Log Kow (Exper. database match) =  2.64
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    Subcooled liquid VP: 5.89E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  215.6
       log Kow used: 2.64 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.628 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (exp database)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9497
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8968  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7783  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4946
   Biowin6 (MITI Non-Linear Model):   0.5613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4003
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00785 Pa (5.89E-005 mm Hg)
  Log Koa (Koawin est  ): 7.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000382 
       Octanol/air (Koa) model:  2.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  0.000204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8295 E-12 cm3/molecule-sec
      Half-Life =     0.988 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3119
      Log Koc:  3.494 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.333 (BCF = 21.52)
       log Kow used: 2.64 (expkow database)

 Volatilization from Water:
    Henry LC:  1.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      825.7  hours   (34.4 days)
    Half-Life from Model Lake :       9129  hours   (380.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.62  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.66            23.7         1000       
   Water     25.6            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.225           3.24e+003    0          
     Persistence Time: 476 hr

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